(2S)-3-methyl-2-(2-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}acetamido)butanoic acid

• ChemBase编号: 207382
• 分子式: C22H28N2O7
• 平均质量: 432.46692
• 单一同位素质量: 432.18965125
• SMILES: c12c(c(cc(=O)o1)CCC)ccc(c2C)OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C22H28N2O7/c1-5-6-14-9-19(27)31-21-13(4)16(8-7-15(14)21)30-11-18(26)23-10-17(25)24-20(12(2)3)22(28)29/h7-9,12,20H,5-6,10-11H2,1-4H3,(H,23,26)(H,24,25)(H,28,29)/t20-/m0/s1
• InChIKey: CPNFUBQRBUHUJD-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-methyl-2-(2-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}acetamido)butanoic acid
• IUPAC传统名: (2S)-3-methyl-2-(2-{2-[(8-methyl-2-oxo-4-propylchromen-7-yl)oxy]acetamido}acetamido)butanoic acid

登记号

• PubChem SID: 164263292
• PubChem CID: 1779570

理论计算性质

• Acid pKa: 3.611868
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.16741002
• LogD (pH = 7.4): -1.2875504
• Log P: 2.051318
• 摩尔折射率: 111.7181 cm^3
• 极化性: 43.264824 Å^3
• 极化表面积: 131.03 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds